2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine

C16H10FN3S — CID 171432471

IUPAC2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine
SMILESFc1nc(N=C=S)cnc1C#Cc1ccc(C2CC2)cc1
InChIInChI=1S/C16H10FN3S/c17-16-14(18-9-15(20-16)19-10-21)8-3-11-1-4-12(5-2-11)13-6-7-13/h1-2,4-5,9,13H,6-7H2
InChIKeyZPSLNHGNTABLMN-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.63
Rot. Bonds2

About 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine

2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine (PubChem CID 171432471) has the molecular formula C16H10FN3S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine.

Molecular Properties

Compound Name2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine
PubChem CID171432471
Molecular FormulaC16H10FN3S
Molecular Weight295.34 g/mol
Exact Mass295.06
IUPAC Name2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine
SMILESFc1nc(N=C=S)cnc1C#Cc1ccc(C2CC2)cc1
InChIInChI=1S/C16H10FN3S/c17-16-14(18-9-15(20-16)19-10-21)8-3-11-1-4-12(5-2-11)13-6-7-13/h1-2,4-5,9,13H,6-7H2
InChIKeyZPSLNHGNTABLMN-UHFFFAOYSA-N
XLogP3.63
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine
CID 164526612
5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 146262152
3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine
CID 171432479
3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine
CID 164526552
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
1-fluoro-2-isothiocyanato-3-prop-1-en-2-yl-5-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene
CID 155300761
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 170414502
2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine
CID 164525944
1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
CID 171419568
2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine
CID 171432878
1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159401504

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
The IUPAC name of 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine (CID 171432471) is 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine.
What is the SMILES notation for 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
The canonical SMILES for 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine is Fc1nc(N=C=S)cnc1C#Cc1ccc(C2CC2)cc1.
What is the InChIKey of 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
The InChIKey is ZPSLNHGNTABLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3S/c17-16-14(18-9-15(20-16)19-10-21)8-3-11-1-4-12(5-2-11)13-6-7-13/h1-2,4-5,9,13H,6-7H2.
What are the key properties of 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine has a molecular weight of 295.34 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclopropylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyrazine is sourced from PubChem (CID 171432471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).